5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin

C52H45N5 — CID 162667137

IUPAC5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4N2CCCC2)C=C3)cc1
InChIInChI=1S/C52H45N5/c1-32-7-15-36(16-8-32)48-40-23-24-41(53-40)49(37-17-9-33(2)10-18-37)43-27-28-45(55-43)51(39-21-13-35(4)14-22-39)52-47(57-29-5-6-30-57)31-46(56-52)50(44-26-25-42(48)54-44)38-19-11-34(3)12-20-38/h7-28,31,54-55H,5-6,29-30H2,1-4H3/b48-40-,48-42-,49-41-,49-43-,50-44-,50-46-,51-45-,52-51-
InChIKeyLHHPMWPVOMZVBM-MUUCMCKSSA-N
MW739.97 g/mol
LogP12.98
Rot. Bonds5

About 5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin

5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin (PubChem CID 162667137) has the molecular formula C52H45N5 and a molecular weight of 739.97 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin
PubChem CID162667137
Molecular FormulaC52H45N5
Molecular Weight739.97 g/mol
Exact Mass739.37
IUPAC Name5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4N2CCCC2)C=C3)cc1
InChIInChI=1S/C52H45N5/c1-32-7-15-36(16-8-32)48-40-23-24-41(53-40)49(37-17-9-33(2)10-18-37)43-27-28-45(55-43)51(39-21-13-35(4)14-22-39)52-47(57-29-5-6-30-57)31-46(56-52)50(44-26-25-42(48)54-44)38-19-11-34(3)12-20-38/h7-28,31,54-55H,5-6,29-30H2,1-4H3/b48-40-,48-42-,49-41-,49-43-,50-44-,50-46-,51-45-,52-51-
InChIKeyLHHPMWPVOMZVBM-MUUCMCKSSA-N
XLogP12.98
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.97
LogP ≤ 512.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin (CID 162667137) is 5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4N2CCCC2)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin?
The InChIKey is LHHPMWPVOMZVBM-MUUCMCKSSA-N. The full InChI is InChI=1S/C52H45N5/c1-32-7-15-36(16-8-32)48-40-23-24-41(53-40)49(37-17-9-33(2)10-18-37)43-27-28-45(55-43)51(39-21-13-35(4)14-22-39)52-47(57-29-5-6-30-57)31-46(56-52)50(44-26-25-42(48)54-44)38-19-11-34(3)12-20-38/h7-28,31,54-55H,5-6,29-30H2,1-4H3/b48-40-,48-42-,49-41-,49-43-,50-44-,50-46-,51-45-,52-51-.
What are the key properties of 5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin has a molecular weight of 739.97 g/mol, XLogP of 12.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-methylphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 162667137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).